Why is it important?

Heterogeneous catalysis plays a crucial role in modern societies both in the production of important chemicals (for instance, ammonia, the basis for production of fertilizers), energy applications (for example, fuel production) and environmental protection (for example, pollution abatement
from vehicles). SHAPE aims at incorporating the effect of the catalyst structure in the microkinetic description of heterogeneous catalytic processes by hierarchically combining novel methods at different levels of accuracy in a dual feedback loop between theory and experiments. This approach requires the development and assessment of novel methods belonging to different disciplines, from physical chemistry to material science and chemical engineering. The possibility to predict the crystal habit under reacting conditions will have a direct impact on the fundamental analysis and design of the structure-activity relationship in heterogeneous catalysis, thus paving the way towards the nano-engineering of the catalyst structure to tailoring activity and selectivity for advanced process intensification and development.